3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 496764
• Molecular Formular: C18H21ClN2O4S2
• Molecular Mass: 428.95334
• Monoisotopic Mass: 428.06312684
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3sccc3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H21ClN2O4S2/c1-27(23,24)21-8-6-14(7-9-21)25-17-5-4-13(11-16(17)19)18(22)20-12-15-3-2-10-26-15/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,22)
• InChIKey: NYBZACVARGHVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8800292
• LogD (pH = 7.4): 1.8800293
• Log P: 1.8800293
• Molar Refractivity: 106.1269 cm^3
• Polarizability: 41.561035 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -5.84
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5